N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide

C31H37N5O7Si — CID 57093051

About N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide

N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide (PubChem CID 57093051) has the molecular formula C31H37N5O7Si and a molecular weight of 619.75 g/mol. Its IUPAC name is N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide
• PubChem CID: 57093051
• Molecular Formula: C31H37N5O7Si
• Molecular Weight: 619.75 g/mol
• Exact Mass: 619.25
• IUPAC Name: N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](n2cnc3c(=O)n(C(=O)c4ccccc4)c(NC(=O)c4ccccc4)nc32)OC1(CO)CO
• InChI: InChI=1S/C31H37N5O7Si/c1-30(2,3)44(4,5)43-22-16-23(42-31(22,17-37)18-38)35-19-32-24-25(35)33-29(34-26(39)20-12-8-6-9-13-20)36(28(24)41)27(40)21-14-10-7-11-15-21/h6-15,19,22-23,37-38H,16-18H2,1-5H3,(H,33,34,39)/t22-,23+/m0/s1
• InChIKey: CTRPNIRRLJBADR-XZOQPEGZSA-N
• XLogP: 3.57
• TPSA: 157.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.75
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide?

The IUPAC name of N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide (CID 57093051) is N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide.

What is the SMILES notation for N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide?

The canonical SMILES for N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide is CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](n2cnc3c(=O)n(C(=O)c4ccccc4)c(NC(=O)c4ccccc4)nc32)OC1(CO)CO.

What is the InChIKey of N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide?

The InChIKey is CTRPNIRRLJBADR-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H37N5O7Si/c1-30(2,3)44(4,5)43-22-16-23(42-31(22,17-37)18-38)35-19-32-24-25(35)33-29(34-26(39)20-12-8-6-9-13-20)36(28(24)41)27(40)21-14-10-7-11-15-21/h6-15,19,22-23,37-38H,16-18H2,1-5H3,(H,33,34,39)/t22-,23+/m0/s1.

What are the key properties of N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide?

N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide has a molecular weight of 619.75 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-benzoyl-9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxopurin-2-yl]benzamide is sourced from PubChem (CID 57093051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).